[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone

C27H36FN5O — CID 44622338

IUPAC[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCCc5ccccc5C4)CC3)CC2)ccn1
InChIInChI=1S/C27H36FN5O/c28-27(10-16-31(17-11-27)19-21-7-12-30-25(29)18-21)26(34)32-14-8-24(9-15-32)33-13-3-6-22-4-1-2-5-23(22)20-33/h1-2,4-5,7,12,18,24H,3,6,8-11,13-17,19-20H2,(H2,29,30)
InChIKeyWXNHTAGZWUGZCQ-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.41
Rot. Bonds4

About [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone (PubChem CID 44622338) has the molecular formula C27H36FN5O and a molecular weight of 465.62 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone
PubChem CID44622338
Molecular FormulaC27H36FN5O
Molecular Weight465.62 g/mol
Exact Mass465.29
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCCc5ccccc5C4)CC3)CC2)ccn1
InChIInChI=1S/C27H36FN5O/c28-27(10-16-31(17-11-27)19-21-7-12-30-25(29)18-21)26(34)32-14-8-24(9-15-32)33-13-3-6-22-4-1-2-5-23(22)20-33/h1-2,4-5,7,12,18,24H,3,6,8-11,13-17,19-20H2,(H2,29,30)
InChIKeyWXNHTAGZWUGZCQ-UHFFFAOYSA-N
XLogP3.41
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone (CID 44622338) is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone is Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCCc5ccccc5C4)CC3)CC2)ccn1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone?
The InChIKey is WXNHTAGZWUGZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5O/c28-27(10-16-31(17-11-27)19-21-7-12-30-25(29)18-21)26(34)32-14-8-24(9-15-32)33-13-3-6-22-4-1-2-5-23(22)20-33/h1-2,4-5,7,12,18,24H,3,6,8-11,13-17,19-20H2,(H2,29,30).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone has a molecular weight of 465.62 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 44622338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).